@MOLECULE 118796491 56 60 1 SMALL USER_CHARGES @ATOM 1 I1 7.4735 1.7432 -1.8007 I 1 noname -0.0442 2 F1 5.6330 -1.8736 1.7378 F 1 noname -0.1615 3 O1 1.8663 -0.6292 2.4212 O.2 1 noname -0.2810 4 O2 -2.2740 0.8756 1.8528 O.2 1 noname -0.2610 5 O3 0.9709 -3.4448 -2.9970 O.2 1 noname -0.2896 6 O4 -6.0903 -0.2988 -2.8457 O.3 1 noname -0.2840 7 N1 -0.3001 -0.0926 2.2879 N.3 1 noname 0.1031 8 N2 -1.3888 -0.4231 0.1613 N.3 1 noname -0.1064 9 N3 1.8228 -3.0532 -0.9636 N.3 1 noname 0.0305 10 N4 3.1353 -1.9857 0.6620 N.3 1 noname -0.0103 11 N5 -6.2707 -0.7387 -0.0918 N.3 1 noname -0.1428 12 C1 -0.2594 0.3243 3.7071 C.3 1 noname 0.0267 13 C2 -0.4378 -0.9105 4.6272 C.3 1 noname -0.0350 14 C3 -1.4661 0.2157 4.6616 C.3 1 noname -0.0350 15 C4 0.8089 -0.6934 1.7500 C.2 1 noname 0.0857 16 C5 -1.3466 0.1303 1.4405 C.2 1 noname 0.0961 17 C6 0.8181 -1.3582 0.4922 C.2 1 noname 0.0598 18 C7 -0.3026 -1.1712 -0.3726 C.2 1 noname 0.0636 19 C8 1.9111 -2.1904 0.0936 C.2 1 noname -0.0679 20 C9 -0.1065 -1.7854 -1.6848 C.2 1 noname 0.0748 21 C10 -2.6158 -0.2593 -0.4992 C.2 1 noname -0.0328 22 C11 0.8738 -2.8074 -1.9106 C.2 1 noname 0.0567 23 C12 -0.7301 -1.3461 -2.9505 C.3 1 noname -0.0332 24 C13 -3.8600 -0.6661 0.0757 C.2 1 noname -0.0287 25 C14 -2.7061 0.4359 -1.7265 C.2 1 noname -0.0503 26 C15 2.7304 -4.1973 -1.0372 C.3 1 noname 0.0006 27 C16 4.0734 -1.1516 0.1075 C.2 1 noname 0.0209 28 C17 -5.0698 -0.5294 -0.6575 C.2 1 noname -0.0003 29 C18 -3.8572 0.4201 -2.5324 C.2 1 noname -0.0268 30 C19 -5.0320 -0.1489 -2.0169 C.2 1 noname -0.0108 31 C20 5.3711 -1.1252 0.7044 C.2 1 noname 0.0252 32 C21 3.7844 -0.3449 -1.0409 C.2 1 noname -0.0360 33 C22 6.4094 -0.3045 0.1843 C.2 1 noname 0.0124 34 C23 4.8071 0.4689 -1.5638 C.2 1 noname -0.0412 35 C24 6.0875 0.4870 -0.9538 C.2 1 noname -0.0345 36 H1 0.7386 0.5888 4.0567 H 1 noname 0.0478 37 H2 -0.8309 -1.7438 4.0449 H 1 noname 0.0283 38 H3 0.2256 -0.9941 5.4880 H 1 noname 0.0283 39 H4 -2.3500 -0.0820 4.0975 H 1 noname 0.0283 40 H5 -1.4565 0.6400 5.6656 H 1 noname 0.0283 41 H6 3.5440 -2.8414 0.8665 H 1 noname 0.1353 42 H7 -1.3299 -2.1583 -3.3611 H 1 noname 0.0282 43 H8 -1.3683 -0.4831 -2.7607 H 1 noname 0.0282 44 H9 0.0480 -1.0728 -3.6632 H 1 noname 0.0282 45 H10 -3.8896 -1.0242 1.0289 H 1 noname 0.0657 46 H11 -1.8946 0.9330 -2.0882 H 1 noname 0.0640 47 H12 2.1512 -5.1207 -1.0452 H 1 noname 0.0403 48 H13 3.3235 -4.1326 -1.9495 H 1 noname 0.0403 49 H14 3.3932 -4.1916 -0.1719 H 1 noname 0.0403 50 H15 -3.8393 0.8143 -3.4730 H 1 noname 0.0651 51 H16 2.8590 -0.3600 -1.4696 H 1 noname 0.0640 52 H17 -6.1514 -0.9813 0.8398 H 1 noname 0.1243 53 H18 -6.8009 0.0715 -0.1495 H 1 noname 0.1243 54 H19 7.3380 -0.2841 0.6058 H 1 noname 0.0665 55 H20 4.6268 1.0475 -2.3841 H 1 noname 0.0634 56 H21 -5.8539 0.0261 -3.7395 H 1 noname 0.2182 @BOND 1 1 35 1 2 2 31 1 3 3 15 2 4 4 16 2 5 5 22 2 6 6 30 1 7 6 56 1 8 7 12 1 9 7 15 1 10 7 16 1 11 8 16 1 12 8 18 1 13 8 21 1 14 9 19 1 15 9 22 1 16 9 26 1 17 10 19 1 18 10 27 1 19 10 41 1 20 11 28 1 21 11 52 1 22 11 53 1 23 12 13 1 24 12 14 1 25 12 36 1 26 13 14 1 27 13 37 1 28 13 38 1 29 14 39 1 30 14 40 1 31 15 17 1 32 17 18 1 33 17 19 2 34 18 20 2 35 20 22 1 36 20 23 1 37 21 24 2 38 21 25 1 39 23 42 1 40 23 43 1 41 23 44 1 42 24 28 1 43 24 45 1 44 25 29 2 45 25 46 1 46 26 47 1 47 26 48 1 48 26 49 1 49 27 31 2 50 27 32 1 51 28 30 2 52 29 30 1 53 29 50 1 54 31 33 1 55 32 34 2 56 32 51 1 57 33 35 2 58 33 54 1 59 34 35 1 60 34 55 1 @SUBSTRUCTURE 1 noname 1